Molecule ID: mol8829
SMILES: NNc1cccc(Cl)c1
InChI: InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -8.90 | AttenGpKa training set | 2 » 1 |
| 4.78 | AttenGpKa training set | 1 » 0 |
| 4.78 | QSARToolbox | 1 » 0 |
| 4.85 | OCHEM | 1 » 0 |
| 4.92 | IUPAC digitized pKa | 1 » 0 |
| 4.92 | QSARToolbox | 1 » 0 |